[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate

C16H15N3O4 — CID 6611838

IUPAC[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4/c1-12(20)23-18-16(17-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(21)22/h2-10H,11H2,1H3,(H,17,18)
InChIKeyNHVFPGBDUYTHLI-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.61
Rot. Bonds4

About [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate

[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate (PubChem CID 6611838) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate.

Molecular Properties

Compound Name[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
PubChem CID6611838
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4/c1-12(20)23-18-16(17-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(21)22/h2-10H,11H2,1H3,(H,17,18)
InChIKeyNHVFPGBDUYTHLI-UHFFFAOYSA-N
XLogP2.61
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
CID 3091805
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-benzyl-3-nitro(11C)benzamide
CID 71606846
[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
CID 14896658
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
ethane;methyl 3-nitrobenzoate
CID 166455377
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991
benzamidomethyl 3-nitrobenzoate
CID 4614557
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate?
The IUPAC name of [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate (CID 6611838) is [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate.
What is the SMILES notation for [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate?
The canonical SMILES for [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate is CC(=O)ON/C(=N\Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate?
The InChIKey is NHVFPGBDUYTHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-12(20)23-18-16(17-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(21)22/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate?
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate has a molecular weight of 313.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate is sourced from PubChem (CID 6611838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).